Arjunic Acid

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	cb33b236-f21d-492a-94c0-396da575eefa
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(1S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical)	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1O)C)C(=O)O)C
SMILES (Isomeric)	C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)O)O)C
InChI	InChI=1S/C30H48O5/c1-25(2)12-14-30(24(34)35)15-13-28(6)17(21(30)23(25)33)8-9-20-27(5)16-18(31)22(32)26(3,4)19(27)10-11-29(20,28)7/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19+,20-,21-,22+,23+,27+,28-,29-,30+/m1/s1
InChI Key	XJMYUPJDAFKICJ-YZTGESMESA-N
Popularity	26 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₄₈O₅
Molecular Weight	488.70 g/mol
Exact Mass	488.35017463 g/mol
Topological Polar Surface Area (TPSA)	98.00 Å²
XlogP	5.20
Atomic LogP (AlogP)	5.18
H-Bond Acceptor	4
H-Bond Donor	4
Rotatable Bonds	1

Synonyms

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31298-06-3

Arjuntriterpenic acid

(1S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

SCHEMBL564517

CHEMBL515705

Arjunic acid, analytical standard

AKOS040758556

(2,3,19)-2,3,19-Trihydroxyolean-12-en-28-oic acid; Arjunic acid

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9894	98.94%
Caco-2	-	0.5867	58.67%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8653	86.53%
OATP2B1 inhibitior	-	0.7120	71.20%
OATP1B1 inhibitior	+	0.8771	87.71%
OATP1B3 inhibitior	+	0.7905	79.05%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5821	58.21%
BSEP inhibitior	+	0.6483	64.83%
P-glycoprotein inhibitior	-	0.8287	82.87%
P-glycoprotein substrate	-	0.8046	80.46%
CYP3A4 substrate	+	0.6523	65.23%
CYP2C9 substrate	-	0.8262	82.62%
CYP2D6 substrate	-	0.8539	85.39%
CYP3A4 inhibition	-	0.8734	87.34%
CYP2C9 inhibition	-	0.8938	89.38%
CYP2C19 inhibition	-	0.8826	88.26%
CYP2D6 inhibition	-	0.9476	94.76%
CYP1A2 inhibition	-	0.8863	88.63%
CYP2C8 inhibition	+	0.4524	45.24%
CYP inhibitory promiscuity	-	0.9647	96.47%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6835	68.35%
Eye corrosion	-	0.9937	99.37%
Eye irritation	-	0.9285	92.85%
Skin irritation	+	0.6217	62.17%
Skin corrosion	-	0.9496	94.96%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5631	56.31%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.5849	58.49%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.6238	62.38%
Acute Oral Toxicity (c)	III	0.6470	64.70%
Estrogen receptor binding	+	0.7054	70.54%
Androgen receptor binding	+	0.7066	70.66%
Thyroid receptor binding	+	0.5632	56.32%
Glucocorticoid receptor binding	+	0.7476	74.76%
Aromatase binding	+	0.6481	64.81%
PPAR gamma	+	0.5574	55.74%
Honey bee toxicity	-	0.8872	88.72%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9956	99.56%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.59%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.55%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.57%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	85.75%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	84.79%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.23%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.09%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.95%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.50%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.91%	100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Combretum quadrangulare